(1R,9S)-5-amino-3-(3,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 576869
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(cc(c1)OC)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(OC)cc(c1)OC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H22N4O2/c1-24-12-4-5-17(24)19-16(8-12)23-20(22)15(10-21)18(19)11-6-13(25-2)9-14(7-11)26-3/h6-7,9,12,17H,4-5,8H2,1-3H3,(H2,22,23)/t12-,17+/m0/s1
• InChIKey: IKVAYRMOBGUORR-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(3,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(3,5-dimethoxyphenyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.491825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4267109
• LogD (pH = 7.4): 1.3470373
• Log P: 2.2455242
• 摩尔折射率: 100.8551 cm^3
• 极化性: 39.429253 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.16
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3